FMO DATABASE

FMODB ID: 9G642

Calculation Name: 4QKV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QKV

Chain ID: A

ChEMBL ID:

UniProt ID: O54724

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	101
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-440460.732786
FMO2-HF: Nuclear repulsion	402502.144166
FMO2-HF: Total energy	-37958.58862
FMO2-MP2: Total energy	-38070.780349

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:46:ILE)

Summations of interaction energy for fragment #1(A:46:ILE)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-10.306	-2.736	5.307	-4.32	-8.555	-0.02

Interaction energy analysis for fragmet #1(A:46:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.009

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	48	SER	0	0.023	0.025	2.622	-3.671	-0.274	0.253	-1.644	-2.006	0.000
4	A	49	ASP	-1	-0.818	-0.903	3.147	-3.214	-2.279	0.098	-0.436	-0.596	-0.004
5	A	50	GLN	0	0.012	-0.007	5.911	-0.214	-0.214	0.000	0.000	0.000	0.000
6	A	51	VAL	0	-0.024	-0.006	2.430	-0.865	-0.292	1.898	-0.483	-1.987	-0.001
7	A	52	ASN	0	-0.021	-0.029	2.535	-3.781	-1.377	1.447	-1.408	-2.443	-0.012
8	A	53	GLY	0	0.047	0.033	4.148	0.387	0.487	0.001	-0.015	-0.086	0.000
9	A	54	VAL	0	0.014	0.008	6.534	0.198	0.198	0.000	0.000	0.000	0.000
10	A	55	LEU	0	-0.017	0.002	2.354	-0.308	-0.147	1.610	-0.334	-1.437	-0.003
11	A	56	VAL	0	0.013	0.005	6.439	0.320	0.320	0.000	0.000	0.000	0.000
12	A	57	LEU	0	0.002	-0.001	9.082	0.215	0.215	0.000	0.000	0.000	0.000
13	A	58	SER	0	-0.024	-0.027	8.993	0.121	0.121	0.000	0.000	0.000	0.000
14	A	59	LEU	0	-0.047	-0.029	7.554	0.120	0.120	0.000	0.000	0.000	0.000
15	A	60	LEU	0	0.008	-0.002	11.383	0.116	0.116	0.000	0.000	0.000	0.000
16	A	61	ASP	-1	-0.917	-0.946	14.270	-0.399	-0.399	0.000	0.000	0.000	0.000
17	A	62	LYS	1	0.943	0.965	12.292	0.673	0.673	0.000	0.000	0.000	0.000
18	A	63	ILE	0	-0.040	-0.012	13.603	0.048	0.048	0.000	0.000	0.000	0.000
19	A	64	ILE	0	0.020	0.013	17.192	0.044	0.044	0.000	0.000	0.000	0.000
20	A	65	GLY	0	0.054	0.032	19.556	0.036	0.036	0.000	0.000	0.000	0.000
21	A	66	ALA	0	-0.043	-0.028	19.832	0.034	0.034	0.000	0.000	0.000	0.000
22	A	67	VAL	0	0.015	-0.004	20.962	0.029	0.029	0.000	0.000	0.000	0.000
23	A	68	ASP	-1	-0.876	-0.931	23.244	-0.252	-0.252	0.000	0.000	0.000	0.000
24	A	69	GLN	0	-0.037	-0.021	24.832	0.035	0.035	0.000	0.000	0.000	0.000
25	A	70	ILE	0	-0.021	0.007	23.388	0.019	0.019	0.000	0.000	0.000	0.000
26	A	71	GLN	0	-0.011	-0.006	26.237	0.025	0.025	0.000	0.000	0.000	0.000
27	A	72	LEU	0	-0.005	-0.002	29.052	0.016	0.016	0.000	0.000	0.000	0.000
28	A	73	THR	0	-0.067	-0.043	29.475	0.015	0.015	0.000	0.000	0.000	0.000
29	A	74	GLN	0	-0.040	-0.030	29.806	0.000	0.000	0.000	0.000	0.000	0.000
30	A	75	ALA	0	0.049	0.028	33.088	0.009	0.009	0.000	0.000	0.000	0.000
31	A	76	GLN	0	-0.005	0.008	34.405	0.016	0.016	0.000	0.000	0.000	0.000
32	A	77	LEU	0	-0.048	-0.026	33.229	0.008	0.008	0.000	0.000	0.000	0.000
33	A	78	GLU	-1	-0.909	-0.958	35.635	-0.130	-0.130	0.000	0.000	0.000	0.000
34	A	79	GLU	-1	-0.904	-0.948	39.063	-0.096	-0.096	0.000	0.000	0.000	0.000
35	A	80	ARG	1	0.814	0.885	39.155	0.110	0.110	0.000	0.000	0.000	0.000
36	A	81	GLN	0	-0.047	-0.022	39.335	0.004	0.004	0.000	0.000	0.000	0.000
37	A	82	ALA	0	0.042	0.033	43.010	0.005	0.005	0.000	0.000	0.000	0.000
38	A	83	GLU	-1	-0.886	-0.936	43.798	-0.087	-0.087	0.000	0.000	0.000	0.000
39	A	84	MET	0	-0.048	-0.034	45.102	0.004	0.004	0.000	0.000	0.000	0.000
40	A	85	GLU	-1	-0.906	-0.945	47.185	-0.070	-0.070	0.000	0.000	0.000	0.000
41	A	86	GLY	0	0.044	0.027	48.990	0.004	0.004	0.000	0.000	0.000	0.000
42	A	87	ALA	0	-0.001	-0.001	50.316	0.004	0.004	0.000	0.000	0.000	0.000
43	A	88	VAL	0	0.002	-0.006	49.553	0.004	0.004	0.000	0.000	0.000	0.000
44	A	89	GLN	0	-0.061	-0.032	52.099	0.005	0.005	0.000	0.000	0.000	0.000
45	A	90	SER	0	0.017	0.014	55.036	0.003	0.003	0.000	0.000	0.000	0.000
46	A	91	ILE	0	0.008	0.005	53.334	0.003	0.003	0.000	0.000	0.000	0.000
47	A	92	GLN	0	0.015	0.005	56.144	0.004	0.004	0.000	0.000	0.000	0.000
48	A	93	GLY	0	0.020	0.027	58.414	0.002	0.002	0.000	0.000	0.000	0.000
49	A	94	GLU	-1	-0.977	-0.974	59.707	-0.044	-0.044	0.000	0.000	0.000	0.000
50	A	95	LEU	0	0.042	0.020	58.816	0.002	0.002	0.000	0.000	0.000	0.000
51	A	96	SER	0	-0.030	-0.029	61.878	0.003	0.003	0.000	0.000	0.000	0.000
52	A	97	LYS	1	0.865	0.930	63.648	0.044	0.044	0.000	0.000	0.000	0.000
53	A	98	LEU	0	0.054	0.024	64.237	0.002	0.002	0.000	0.000	0.000	0.000
54	A	99	GLY	0	0.037	0.015	65.792	0.001	0.001	0.000	0.000	0.000	0.000
55	A	100	LYS	1	0.904	0.944	65.924	0.040	0.040	0.000	0.000	0.000	0.000
56	A	101	ALA	0	0.040	0.036	69.920	0.001	0.001	0.000	0.000	0.000	0.000
57	A	102	HIS	0	0.043	0.030	69.654	0.001	0.001	0.000	0.000	0.000	0.000
58	A	103	ALA	0	0.012	0.008	71.258	0.001	0.001	0.000	0.000	0.000	0.000
59	A	104	THR	0	-0.016	-0.019	72.995	0.001	0.001	0.000	0.000	0.000	0.000
60	A	105	THR	0	-0.010	-0.004	74.428	0.001	0.001	0.000	0.000	0.000	0.000
61	A	106	SER	0	0.030	0.004	74.273	0.001	0.001	0.000	0.000	0.000	0.000
62	A	107	ASN	0	-0.006	0.005	76.356	0.001	0.001	0.000	0.000	0.000	0.000
63	A	108	THR	0	0.003	-0.001	78.716	0.001	0.001	0.000	0.000	0.000	0.000
64	A	109	VAL	0	0.019	0.003	78.378	0.001	0.001	0.000	0.000	0.000	0.000
65	A	110	SER	0	-0.053	-0.032	80.121	0.001	0.001	0.000	0.000	0.000	0.000
66	A	111	LYS	1	0.917	0.952	81.950	0.025	0.025	0.000	0.000	0.000	0.000
67	A	112	LEU	0	0.010	0.002	83.110	0.001	0.001	0.000	0.000	0.000	0.000
68	A	113	LEU	0	0.018	0.018	82.461	0.001	0.001	0.000	0.000	0.000	0.000
69	A	114	GLU	-1	-0.840	-0.909	85.776	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	115	LYS	1	0.873	0.932	88.068	0.021	0.021	0.000	0.000	0.000	0.000
71	A	116	VAL	0	0.051	0.023	87.933	0.001	0.001	0.000	0.000	0.000	0.000
72	A	117	ARG	1	0.985	0.990	88.623	0.017	0.017	0.000	0.000	0.000	0.000
73	A	118	LYS	1	0.914	0.963	90.967	0.018	0.018	0.000	0.000	0.000	0.000
74	A	119	VAL	0	0.013	0.009	94.022	0.000	0.000	0.000	0.000	0.000	0.000
75	A	120	SER	0	-0.038	-0.033	93.267	0.000	0.000	0.000	0.000	0.000	0.000
76	A	121	VAL	0	0.024	0.018	95.719	0.000	0.000	0.000	0.000	0.000	0.000
77	A	122	ASN	0	0.024	0.030	97.988	0.001	0.001	0.000	0.000	0.000	0.000
78	A	123	VAL	0	0.018	0.007	97.871	0.000	0.000	0.000	0.000	0.000	0.000
79	A	124	LYS	1	0.915	0.955	97.511	0.014	0.014	0.000	0.000	0.000	0.000
80	A	125	THR	0	0.002	-0.004	101.087	0.000	0.000	0.000	0.000	0.000	0.000
81	A	126	VAL	0	0.035	0.024	103.472	0.000	0.000	0.000	0.000	0.000	0.000
82	A	127	ARG	1	0.828	0.883	102.939	0.012	0.012	0.000	0.000	0.000	0.000
83	A	128	GLY	0	0.034	0.023	104.840	0.000	0.000	0.000	0.000	0.000	0.000
84	A	129	SER	0	-0.065	-0.055	106.585	0.000	0.000	0.000	0.000	0.000	0.000
85	A	130	LEU	0	0.028	0.026	107.260	0.000	0.000	0.000	0.000	0.000	0.000
86	A	131	GLU	-1	-0.750	-0.852	106.426	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	132	ARG	1	0.897	0.958	108.032	0.011	0.011	0.000	0.000	0.000	0.000
88	A	133	GLN	0	0.012	0.009	111.748	0.000	0.000	0.000	0.000	0.000	0.000
89	A	134	ALA	0	0.025	0.016	113.055	0.000	0.000	0.000	0.000	0.000	0.000
90	A	135	GLY	0	0.017	0.008	114.672	0.000	0.000	0.000	0.000	0.000	0.000
91	A	136	GLN	0	-0.032	-0.030	116.447	0.000	0.000	0.000	0.000	0.000	0.000
92	A	137	ILE	0	0.048	0.025	116.484	0.000	0.000	0.000	0.000	0.000	0.000
93	A	138	LYS	1	0.882	0.946	118.170	0.009	0.009	0.000	0.000	0.000	0.000
94	A	139	LYS	1	0.880	0.923	119.997	0.009	0.009	0.000	0.000	0.000	0.000
95	A	140	LEU	0	-0.013	-0.004	122.284	0.000	0.000	0.000	0.000	0.000	0.000
96	A	141	GLU	-1	-0.861	-0.927	121.040	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	142	VAL	0	-0.036	-0.030	123.210	0.000	0.000	0.000	0.000	0.000	0.000
98	A	143	ASN	0	-0.074	-0.031	125.846	0.000	0.000	0.000	0.000	0.000	0.000
99	A	144	GLU	-1	-0.988	-0.993	127.796	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	145	ALA	0	-0.023	0.006	127.967	0.000	0.000	0.000	0.000	0.000	0.000
101	A	146	GLU	-1	-1.017	-0.997	130.038	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:46:ILE)